C.I. PIGMENT RED 81:1

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form

Structure

InChI Key TZXDGLDAOQAIEE-UHFFFAOYSA-N
Smiles CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.O[Si](=O)O.O[W](=O)(=O)O.[O-][Mo](=O)(=O)[O-]
InChI
InChI=1S/2C28H30N2O3.Mo.H2O3Si.2H2O.6O.W/c2*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;;1-4(2)3;;;;;;;;;/h2*9-16,29H,6-8H2,1-5H3;;1-2H;2*1H2;;;;;;;/q;;;;;;;;;;2*-1;+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H66MoN4O17SiW
Molecular Weight 1376.28
AlogP 8.72
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 419.19
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 80083-40-5
NORMAN SUSDAT
PubChem 131698724
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